5-chloro-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 733793
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C20H18ClN5O/c1-26-12-23-25-17(26)9-10-22-20(27)19-18(13-5-3-2-4-6-13)15-11-14(21)7-8-16(15)24-19/h2-8,11-12,24H,9-10H2,1H3,(H,22,27)
• InChIKey: DJSLINZXHJVUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.319122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4968312
• LogD (pH = 7.4): 2.4969952
• Log P: 2.4970021
• 摩尔折射率: 107.6448 cm^3
• 极化性: 42.162502 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.98
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5